CID 135415600

Chembl114220

Structural Information

Molecular Formula

C₁₂H₁₈BrN₅O

SMILES

CCCCCCCN1C2=C(C(=O)NC(=N2)N)N=C1Br

InChI

InChI=1S/C12H18BrN5O/c1-2-3-4-5-6-7-18-9-8(15-11(18)13)10(19)17-12(14)16-9/h2-7H2,1H3,(H3,14,16,17,19)

InChIKey

BPPGHJVMKXMBNS-UHFFFAOYSA-N

Compound name

2-amino-8-bromo-9-heptyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 327.06946 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.07674	165.0
[M+Na]+	350.05868	178.7
[M-H]-	326.06218	166.3
[M+NH4]+	345.10328	180.3
[M+K]+	366.03262	164.7
[M+H-H2O]+	310.06672	162.5
[M+HCOO]-	372.06766	182.4
[M+CH3COO]-	386.08331	205.2
[M+Na-2H]-	348.04413	170.3
[M]+	327.06891	186.0
[M]-	327.07001	186.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.